2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol

C13H17N3OS — CID 106246184

IUPAC2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNc1nncc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyXPDDLYVMRVONNJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.16
Rot. Bonds5

About 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol

2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol (PubChem CID 106246184) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
PubChem CID106246184
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol
SMILESCSCC(C)(O)CNc1nncc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyXPDDLYVMRVONNJ-UHFFFAOYSA-N
XLogP2.16
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol (CID 106246184) is 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol is CSCC(C)(O)CNc1nncc2ccccc12.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
The InChIKey is XPDDLYVMRVONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(17,9-18-2)8-14-12-11-6-4-3-5-10(11)7-15-16-12/h3-7,17H,8-9H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol?
2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol has a molecular weight of 263.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-(phthalazin-1-ylamino)propan-2-ol is sourced from PubChem (CID 106246184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).